In our group we use computational methods, for example time-dependent density functional theory (TD-DFT), to study what happens to materials after they absorb light. We try to understand processes such as photoluminescence and photocatalysis, and aim to predict how these are influenced by factors such a material’s composition, structure and morphology. We collaborate closely with several experimental groups to complement our theoretical results with experimental verification and design better materials for important application such as renewable hydrogen production through photocatalytic water splitting. As a side-line, we are also very interested in structure prediction methods, such as basin-hopping, that allow one to predict the lowest energy structures for a material (periodic solid, nanoparticle or polymer) given only its composition.
For more information see https://www.zwijnenburg-group.org/.